3D Mol Similar

열여덟

: IUPAC이름：octadecylbenzene; CAS 레지스트리 번호: 4445-07-2; 분자량：330.6

견적을 보내다

1. 이름 및 식별자

: 1.1 제품명; 열여덟; 1.2 동의어; 1-PHENYLOCTADECANE 2-Phenyloctadecane Benzene, octadecyl- benzene,octadecyl- n-Octadecylbenzene NSC 41235 Octadecane, 1-phenyl- octadecane,1-phenyl- octadecyl-benzen Octadecylbenzene Stearylbenzene; 모두 보기

1.3 CAS 레지스트리 번호: 4445-07-2

1.4 CID: 78187

1.5 EINECS 번호: 224-684-7

1.6 분자식: C24H42 (isomer)

1.7 Inchi: InChI=1S/C24H42/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24/h17,19-20,22-23H,2-16,18,21H2,1H3

1.8 InchiKey: WSVDSBZMYJJMSB-UHFFFAOYSA-N

1.9 교회법에 의거 한 SMILES: CCCCCCCCCCCCCCCCCCC1=CC=CC=C1

1.10 이성질체 SMILES: CCCCCCCCCCCCCCCCCCC1=CC=CC=C1

2. 속성

2.1 밀도: 0.855

2.2 융해점: 32-36 °C

2.3 비등점: 249 °C (15 mmHg)

2.4 굴절 인덱스: 1.48

2.5 번쩍이는 점: 186.1°C

2.6 PSA: 0.00000

2.7 logP: 8.49060

3. 보안 및 처리

3.1 위험 범주: IRRITANT

3.2 위험성 설명: H413

4. NMR 스펙트럼

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Mass

5. 합성 선형

4445-07-2Total: 7 합성 선형

71-43-2 202 공급자

4445-07-2 17 공급자

문헌:
Molecular Crystals and Liquid Crystals, , vol. 509, # 1 p. 283 - 291
공장: null

112-76-5 53 공급자

4445-07-2 17 공급자

문헌:
Molecular Crystals and Liquid Crystals, , vol. 509, # 1 p. 283 - 291
공장: null

112-92-5 216 공급자

4445-07-2 17 공급자

문헌:
Chemische Berichte, , vol. 19, p. 2984
공장: null

모두 보기

6. 전구체 및 제품

업스트림 제품:

71-43-2

6786-36-3

112-76-5

629-93-6

591-50-4

7446-70-0

112-89-0

112-92-5

다운스트림 제품 :

79840-57-6

33327-30-9

114235-67-5

4445-06-1

7. 화학 데이터 계산

분자량: 330.6g/mol
분자식: C₂₄H₄₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 330.328651340
Monoisotopic Mass: 330.328651340
Complexity: 226
Rotatable Bond Count: 17
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 24
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAADACAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==